Hello Asar, I don't think graphene is a good example since the graphene is nearly gapless even with SOC. The gap check in Z2PACK will always fail.
Liucus
在2016-11-18 19:49:37,Jimena Olmos Asarjimenaolmos@gmail.com写道:
Good morning,
I am trying to learn how to run the Z2Pack, since it would be really useful for my research project. After some trials, I could get the expected results for two examples you offer: Bi and Bi2Se3. Now I would like to test some known system, like graphene, to check if what I'm doing is correct. Well, it may not be the case, since I can't get Z2=1. Would you, please, give me a hint? I attach the "run.py" file, scf and wannier90 inputs. I also add the pseudopotential (it was generated using the code by Andrea del Corso, within the QE package).
Thanks in advance,
Jimena Olmos Asar